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CAS Number: 76738-62-0
SMILES : c1ncnn1C(C(O)C(C)(C)C)Cc2ccc(CL)cc2
CHEM : Paclobutrazol
MOL FOR: C15 H20 CL1 N3 O1
MOL WT : 293.80
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.36
Log Kow (Exper. database match) = 3.20
Exper. Ref: BAKER,EA ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.67E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23E-006 (Modified Grain method)
MP (exp database): 165.5 deg C
VP (exp database): 7.50E-09 mm Hg (1.00E-006 Pa) at 20 deg C
Subcooled liquid VP: 1.84E-007 mm Hg (20 deg C, exp database VP )
: 2.45E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 79.87
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 26 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 364.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.90E-010 atm-m3/mole (3.95E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.28E-11 atm-m3/mole (8.39E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.083E-011 atm-m3/mole (8.190E-006 Pa-m3/mole)
VP: 1.67E-008 mm Hg (source: MPBPVP)
WS: 79.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -8.470 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4547
Biowin2 (Non-Linear Model) : 0.0389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2163 (months )
Biowin4 (Primary Survey Model) : 3.1660 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0335
Biowin6 (MITI Non-Linear Model): 0.0132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0324
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.45E-005 Pa (1.84E-007 mm Hg)
Log Koa (Koawin est ): 11.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.122
Octanol/air (Koa) model: 0.115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.815
Mackay model : 0.907
Octanol/air (Koa) model: 0.902
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.7694 E-12 cm3/molecule-sec
Half-Life = 0.638 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.654 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.861 (Junge-Pankow, Mackay avg)
0.902 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 922.9 L/kg (MCI method)
Log Koc: 2.965 (MCI method)
Koc : 227.3 L/kg (Kow method)
Log Koc: 2.357 (Kow method)
Experimental Log Koc: 2.7 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.523 (BCF = 33.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3984 days (HL = 2.502 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.162 (BCF = 145.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.163 (BAF = 145.4)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 8.28E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.212E+007 hours (5.05E+005 days)
Half-Life from Model Lake : 1.322E+008 hours (5.509E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00165 15.3 1000
Water 9.53 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.566 1.3e+004 0
Persistence Time: 2.79e+003 hr